Hello,<br> This shows that your case.inst is not generated correctly in consistent with your case.struct.<br><br><b><i>Shu Miao <shu@caltech.edu></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Hello all<br>I am running a small calculation about MgO. When I execute lstart with<br>default setting, it shows "invalid atomic configuration". The<br>case.outputst file shows:<br>***********<br><br> WARNING: specified Element not in daRHFS<br><br> NUMBER OF ITERATIONS 350<br><br> PRECISON OF ENERGIES 5.00E-07<br><br> WAVEFUNCTION 1.00E-06<br><br> POTENTIAL 1.00E-06<br><br> INTEGRATION WITH 961 POINTS STARTING AT 0.0012/12 AND INCREMENT 0.0126<br><br> ORBITAL OCCUPATION TRIAL ENERGIES<br>****************<br><br>I try the TiC example and get same problem. No threads about this in the<br>mailing list. I think there must be
some configuration problems on my<br>side but have no idea what they are. Please advise.<br>Thank you<br><br>Shu Miao<br>_______________________________________________<br>Wien mailing list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail
:s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p> 
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